USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 GLN : amide:sc= -1.66 K(o=-12,f=-14!) USER MOD Set 1.2: A 78 ASN : amide:sc= -10.1! C(o=-12!,f=-26!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.14! USER MOD Single : A 13 GLN : amide:sc= -0.38 X(o=-0.38,f=-0.39) USER MOD Single : A 15 ASN : amide:sc= -8.63! C(o=-8.6!,f=-13!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0234 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 168:sc= -1.35 (180deg=-1.69) USER MOD Single : A 64 SER OG : rot 180:sc= -0.302 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 HIS : no HE2:sc= -21.4! C(o=-21!,f=-26!) USER MOD Single : A 80 THR OG1 : rot -171:sc= -2.13! USER MOD Single : A 83 HIS : no HD1:sc= -2.14 K(o=-2.1,f=-0.66) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N CYS A 10 -2.596 4.373 -0.443 1.00 0.00 N ATOM 124 CA CYS A 10 -2.063 3.016 -0.367 1.00 0.00 C ATOM 125 C CYS A 10 -1.411 2.603 -1.683 1.00 0.00 C ATOM 126 O CYS A 10 -2.068 2.542 -2.723 1.00 0.00 O ATOM 127 CB CYS A 10 -3.180 2.033 -0.003 1.00 0.00 C ATOM 128 SG CYS A 10 -2.886 0.322 -0.559 1.00 0.00 S ATOM 0 HA CYS A 10 -1.298 2.996 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.310 2.033 1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.115 2.388 -0.436 1.00 0.00 H new ATOM 133 N THR A 11 -0.116 2.314 -1.626 1.00 0.00 N ATOM 134 CA THR A 11 0.635 1.898 -2.803 1.00 0.00 C ATOM 135 C THR A 11 2.120 1.874 -2.502 1.00 0.00 C ATOM 136 O THR A 11 2.530 1.978 -1.348 1.00 0.00 O ATOM 137 CB THR A 11 0.374 2.838 -3.977 1.00 0.00 C ATOM 138 OG1 THR A 11 1.179 2.484 -5.088 1.00 0.00 O ATOM 139 CG2 THR A 11 0.656 4.289 -3.651 1.00 0.00 C ATOM 0 H THR A 11 0.438 2.361 -0.771 1.00 0.00 H new ATOM 0 HA THR A 11 0.303 0.895 -3.072 1.00 0.00 H new ATOM 0 HB THR A 11 -0.686 2.732 -4.207 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.997 3.096 -5.832 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.451 4.905 -4.526 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.019 4.607 -2.826 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.702 4.401 -3.365 1.00 0.00 H new ATOM 147 N LEU A 12 2.920 1.741 -3.547 1.00 0.00 N ATOM 148 CA LEU A 12 4.362 1.706 -3.391 1.00 0.00 C ATOM 149 C LEU A 12 4.965 3.085 -3.529 1.00 0.00 C ATOM 150 O LEU A 12 4.661 3.824 -4.466 1.00 0.00 O ATOM 151 CB LEU A 12 4.990 0.779 -4.414 1.00 0.00 C ATOM 152 CG LEU A 12 4.820 -0.700 -4.112 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.400 -0.977 -3.658 1.00 0.00 C ATOM 154 CD2 LEU A 12 5.175 -1.516 -5.341 1.00 0.00 C ATOM 0 H LEU A 12 2.595 1.656 -4.510 1.00 0.00 H new ATOM 0 HA LEU A 12 4.570 1.332 -2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.556 0.990 -5.391 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.055 1.003 -4.483 1.00 0.00 H new ATOM 0 HG LEU A 12 5.493 -0.988 -3.304 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.287 -2.040 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.187 -0.401 -2.758 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.704 -0.690 -4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.052 -2.577 -5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.518 -1.237 -6.165 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.210 -1.321 -5.621 1.00 0.00 H new ATOM 166 N GLN A 13 5.832 3.418 -2.595 1.00 0.00 N ATOM 167 CA GLN A 13 6.496 4.704 -2.615 1.00 0.00 C ATOM 168 C GLN A 13 7.825 4.596 -3.312 1.00 0.00 C ATOM 169 O GLN A 13 8.843 5.098 -2.837 1.00 0.00 O ATOM 170 CB GLN A 13 6.690 5.220 -1.216 1.00 0.00 C ATOM 171 CG GLN A 13 5.393 5.655 -0.570 1.00 0.00 C ATOM 172 CD GLN A 13 5.527 6.940 0.221 1.00 0.00 C ATOM 173 OE1 GLN A 13 6.464 7.110 1.001 1.00 0.00 O ATOM 174 NE2 GLN A 13 4.584 7.853 0.022 1.00 0.00 N ATOM 0 H GLN A 13 6.093 2.816 -1.814 1.00 0.00 H new ATOM 0 HA GLN A 13 5.866 5.406 -3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 13 7.152 4.443 -0.607 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.382 6.062 -1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.636 5.788 -1.342 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.039 4.863 0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.826 7.668 -0.635 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.618 8.739 0.526 1.00 0.00 H new ATOM 183 N GLU A 14 7.784 3.908 -4.429 1.00 0.00 N ATOM 184 CA GLU A 14 8.967 3.662 -5.248 1.00 0.00 C ATOM 185 C GLU A 14 10.176 4.354 -4.656 1.00 0.00 C ATOM 186 O GLU A 14 10.223 5.577 -4.541 1.00 0.00 O ATOM 187 CB GLU A 14 8.765 4.105 -6.691 1.00 0.00 C ATOM 188 CG GLU A 14 9.086 3.015 -7.705 1.00 0.00 C ATOM 189 CD GLU A 14 7.863 2.538 -8.462 1.00 0.00 C ATOM 190 OE1 GLU A 14 6.772 2.486 -7.857 1.00 0.00 O ATOM 191 OE2 GLU A 14 7.997 2.215 -9.661 1.00 0.00 O ATOM 0 H GLU A 14 6.929 3.498 -4.804 1.00 0.00 H new ATOM 0 HA GLU A 14 9.137 2.585 -5.253 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.731 4.423 -6.825 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.394 4.973 -6.889 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.823 3.391 -8.415 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.542 2.169 -7.190 1.00 0.00 H new ATOM 198 N ASN A 15 11.124 3.544 -4.254 1.00 0.00 N ATOM 199 CA ASN A 15 12.340 4.015 -3.622 1.00 0.00 C ATOM 200 C ASN A 15 13.292 4.707 -4.582 1.00 0.00 C ATOM 201 O ASN A 15 14.067 4.051 -5.278 1.00 0.00 O ATOM 202 CB ASN A 15 13.060 2.853 -2.949 1.00 0.00 C ATOM 203 CG ASN A 15 13.269 3.089 -1.473 1.00 0.00 C ATOM 204 OD1 ASN A 15 14.200 3.783 -1.063 1.00 0.00 O ATOM 205 ND2 ASN A 15 12.400 2.506 -0.669 1.00 0.00 N ATOM 0 H ASN A 15 11.077 2.530 -4.355 1.00 0.00 H new ATOM 0 HA ASN A 15 12.034 4.758 -2.885 1.00 0.00 H new ATOM 0 HB2 ASN A 15 12.483 1.939 -3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.025 2.698 -3.431 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.483 2.621 0.341 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.645 1.940 -1.058 1.00 0.00 H new ATOM 212 N PRO A 16 13.308 6.051 -4.581 1.00 0.00 N ATOM 213 CA PRO A 16 14.241 6.805 -5.403 1.00 0.00 C ATOM 214 C PRO A 16 15.618 6.718 -4.773 1.00 0.00 C ATOM 215 O PRO A 16 16.593 7.308 -5.238 1.00 0.00 O ATOM 216 CB PRO A 16 13.698 8.230 -5.341 1.00 0.00 C ATOM 217 CG PRO A 16 13.029 8.311 -4.012 1.00 0.00 C ATOM 218 CD PRO A 16 12.485 6.932 -3.728 1.00 0.00 C ATOM 0 HA PRO A 16 14.331 6.446 -6.428 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.498 8.965 -5.429 1.00 0.00 H new ATOM 0 HB3 PRO A 16 12.996 8.424 -6.152 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.734 8.618 -3.240 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.228 9.050 -4.024 1.00 0.00 H new ATOM 0 HD2 PRO A 16 12.581 6.673 -2.674 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.427 6.859 -3.979 1.00 0.00 H new ATOM 226 N PHE A 17 15.649 5.957 -3.688 1.00 0.00 N ATOM 227 CA PHE A 17 16.844 5.720 -2.907 1.00 0.00 C ATOM 228 C PHE A 17 17.550 4.466 -3.389 1.00 0.00 C ATOM 229 O PHE A 17 18.697 4.505 -3.834 1.00 0.00 O ATOM 230 CB PHE A 17 16.447 5.540 -1.441 1.00 0.00 C ATOM 231 CG PHE A 17 17.479 6.035 -0.479 1.00 0.00 C ATOM 232 CD1 PHE A 17 18.790 6.204 -0.884 1.00 0.00 C ATOM 233 CD2 PHE A 17 17.136 6.334 0.828 1.00 0.00 C ATOM 234 CE1 PHE A 17 19.748 6.664 -0.001 1.00 0.00 C ATOM 235 CE2 PHE A 17 18.088 6.793 1.718 1.00 0.00 C ATOM 236 CZ PHE A 17 19.397 6.960 1.303 1.00 0.00 C ATOM 0 H PHE A 17 14.825 5.480 -3.323 1.00 0.00 H new ATOM 0 HA PHE A 17 17.519 6.569 -3.017 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.510 6.066 -1.259 1.00 0.00 H new ATOM 0 HB3 PHE A 17 16.261 4.483 -1.250 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.068 5.974 -1.902 1.00 0.00 H new ATOM 0 HD2 PHE A 17 16.115 6.207 1.155 1.00 0.00 H new ATOM 0 HE1 PHE A 17 20.769 6.792 -0.329 1.00 0.00 H new ATOM 0 HE2 PHE A 17 17.810 7.021 2.736 1.00 0.00 H new ATOM 0 HZ PHE A 17 20.143 7.321 1.996 1.00 0.00 H new ATOM 246 N PHE A 18 16.842 3.352 -3.280 1.00 0.00 N ATOM 247 CA PHE A 18 17.365 2.059 -3.682 1.00 0.00 C ATOM 248 C PHE A 18 17.263 1.871 -5.194 1.00 0.00 C ATOM 249 O PHE A 18 17.813 0.918 -5.747 1.00 0.00 O ATOM 250 CB PHE A 18 16.597 0.958 -2.952 1.00 0.00 C ATOM 251 CG PHE A 18 16.349 1.268 -1.506 1.00 0.00 C ATOM 252 CD1 PHE A 18 17.362 1.781 -0.717 1.00 0.00 C ATOM 253 CD2 PHE A 18 15.105 1.049 -0.935 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.144 2.070 0.616 1.00 0.00 C ATOM 255 CE2 PHE A 18 14.879 1.335 0.397 1.00 0.00 C ATOM 256 CZ PHE A 18 15.900 1.847 1.174 1.00 0.00 C ATOM 0 H PHE A 18 15.892 3.321 -2.911 1.00 0.00 H new ATOM 0 HA PHE A 18 18.420 2.005 -3.415 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.641 0.798 -3.451 1.00 0.00 H new ATOM 0 HB3 PHE A 18 17.155 0.025 -3.026 1.00 0.00 H new ATOM 0 HD1 PHE A 18 18.336 1.958 -1.148 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.303 0.650 -1.539 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.945 2.470 1.221 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.906 1.159 0.831 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.726 2.073 2.216 1.00 0.00 H new ATOM 266 N SER A 19 16.557 2.790 -5.852 1.00 0.00 N ATOM 267 CA SER A 19 16.375 2.747 -7.296 1.00 0.00 C ATOM 268 C SER A 19 17.470 1.933 -7.968 1.00 0.00 C ATOM 269 O SER A 19 18.659 2.189 -7.784 1.00 0.00 O ATOM 270 CB SER A 19 16.355 4.165 -7.869 1.00 0.00 C ATOM 271 OG SER A 19 17.545 4.441 -8.587 1.00 0.00 O ATOM 0 H SER A 19 16.099 3.580 -5.398 1.00 0.00 H new ATOM 0 HA SER A 19 15.419 2.263 -7.497 1.00 0.00 H new ATOM 0 HB2 SER A 19 15.494 4.283 -8.527 1.00 0.00 H new ATOM 0 HB3 SER A 19 16.239 4.886 -7.060 1.00 0.00 H new ATOM 0 HG SER A 19 17.507 5.353 -8.944 1.00 0.00 H new ATOM 277 N GLN A 20 17.051 0.950 -8.744 1.00 0.00 N ATOM 278 CA GLN A 20 17.979 0.079 -9.455 1.00 0.00 C ATOM 279 C GLN A 20 17.864 0.278 -10.962 1.00 0.00 C ATOM 280 O GLN A 20 16.883 0.840 -11.449 1.00 0.00 O ATOM 281 CB GLN A 20 17.704 -1.384 -9.098 1.00 0.00 C ATOM 282 CG GLN A 20 16.791 -2.095 -10.087 1.00 0.00 C ATOM 283 CD GLN A 20 16.267 -3.414 -9.554 1.00 0.00 C ATOM 284 OE1 GLN A 20 15.363 -3.443 -8.718 1.00 0.00 O ATOM 285 NE2 GLN A 20 16.832 -4.515 -10.037 1.00 0.00 N ATOM 0 H GLN A 20 16.067 0.731 -8.901 1.00 0.00 H new ATOM 0 HA GLN A 20 18.993 0.338 -9.151 1.00 0.00 H new ATOM 0 HB2 GLN A 20 18.652 -1.919 -9.043 1.00 0.00 H new ATOM 0 HB3 GLN A 20 17.255 -1.428 -8.106 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.950 -1.446 -10.330 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.335 -2.273 -11.015 1.00 0.00 H new ATOM 0 HE21 GLN A 20 17.578 -4.444 -10.729 1.00 0.00 H new ATOM 0 HE22 GLN A 20 16.520 -5.431 -9.716 1.00 0.00 H new ATOM 294 N PRO A 21 18.865 -0.192 -11.722 1.00 0.00 N ATOM 295 CA PRO A 21 18.870 -0.075 -13.183 1.00 0.00 C ATOM 296 C PRO A 21 17.656 -0.755 -13.805 1.00 0.00 C ATOM 297 O PRO A 21 17.778 -1.783 -14.470 1.00 0.00 O ATOM 298 CB PRO A 21 20.163 -0.785 -13.606 1.00 0.00 C ATOM 299 CG PRO A 21 20.560 -1.614 -12.431 1.00 0.00 C ATOM 300 CD PRO A 21 20.062 -0.879 -11.220 1.00 0.00 C ATOM 0 HA PRO A 21 18.825 0.963 -13.512 1.00 0.00 H new ATOM 0 HB2 PRO A 21 20.001 -1.405 -14.488 1.00 0.00 H new ATOM 0 HB3 PRO A 21 20.941 -0.066 -13.861 1.00 0.00 H new ATOM 0 HG2 PRO A 21 20.122 -2.610 -12.490 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.642 -1.743 -12.392 1.00 0.00 H new ATOM 0 HD2 PRO A 21 19.824 -1.561 -10.403 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.803 -0.175 -10.842 1.00 0.00 H new ATOM 308 N GLY A 22 16.484 -0.173 -13.574 1.00 0.00 N ATOM 309 CA GLY A 22 15.257 -0.732 -14.107 1.00 0.00 C ATOM 310 C GLY A 22 14.164 -0.845 -13.059 1.00 0.00 C ATOM 311 O GLY A 22 13.155 -1.513 -13.278 1.00 0.00 O ATOM 0 H GLY A 22 16.363 0.678 -13.025 1.00 0.00 H new ATOM 0 HA2 GLY A 22 14.905 -0.108 -14.929 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.462 -1.719 -14.521 1.00 0.00 H new ATOM 315 N ALA A 23 14.365 -0.192 -11.916 1.00 0.00 N ATOM 316 CA ALA A 23 13.387 -0.226 -10.834 1.00 0.00 C ATOM 317 C ALA A 23 13.763 0.730 -9.728 1.00 0.00 C ATOM 318 O ALA A 23 14.813 0.608 -9.104 1.00 0.00 O ATOM 319 CB ALA A 23 13.237 -1.637 -10.293 1.00 0.00 C ATOM 0 H ALA A 23 15.195 0.366 -11.717 1.00 0.00 H new ATOM 0 HA ALA A 23 12.427 0.093 -11.240 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.503 -1.642 -9.487 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.903 -2.299 -11.092 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.197 -1.984 -9.912 1.00 0.00 H new ATOM 325 N PRO A 24 12.888 1.703 -9.484 1.00 0.00 N ATOM 326 CA PRO A 24 13.086 2.718 -8.463 1.00 0.00 C ATOM 327 C PRO A 24 12.722 2.222 -7.072 1.00 0.00 C ATOM 328 O PRO A 24 12.283 2.993 -6.223 1.00 0.00 O ATOM 329 CB PRO A 24 12.147 3.848 -8.904 1.00 0.00 C ATOM 330 CG PRO A 24 11.483 3.390 -10.165 1.00 0.00 C ATOM 331 CD PRO A 24 11.627 1.903 -10.195 1.00 0.00 C ATOM 0 HA PRO A 24 14.130 3.022 -8.383 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.407 4.059 -8.132 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.704 4.770 -9.073 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.432 3.680 -10.179 1.00 0.00 H new ATOM 0 HG3 PRO A 24 11.951 3.844 -11.038 1.00 0.00 H new ATOM 0 HD2 PRO A 24 10.795 1.403 -9.699 1.00 0.00 H new ATOM 0 HD3 PRO A 24 11.668 1.518 -11.214 1.00 0.00 H new ATOM 339 N ILE A 25 12.923 0.930 -6.854 1.00 0.00 N ATOM 340 CA ILE A 25 12.638 0.299 -5.578 1.00 0.00 C ATOM 341 C ILE A 25 11.377 0.841 -4.940 1.00 0.00 C ATOM 342 O ILE A 25 10.701 1.679 -5.528 1.00 0.00 O ATOM 343 CB ILE A 25 13.825 0.416 -4.626 1.00 0.00 C ATOM 344 CG1 ILE A 25 15.022 -0.233 -5.284 1.00 0.00 C ATOM 345 CG2 ILE A 25 13.493 -0.311 -3.348 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.640 -1.545 -5.900 1.00 0.00 C ATOM 0 H ILE A 25 13.289 0.291 -7.560 1.00 0.00 H new ATOM 0 HA ILE A 25 12.467 -0.758 -5.780 1.00 0.00 H new ATOM 0 HB ILE A 25 14.043 1.460 -4.403 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.427 0.430 -6.049 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.810 -0.387 -4.547 1.00 0.00 H new ATOM 0 HG21 ILE A 25 14.333 -0.236 -2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.609 0.137 -2.894 1.00 0.00 H new ATOM 0 HG23 ILE A 25 13.296 -1.361 -3.567 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.515 -1.996 -6.368 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.258 -2.212 -5.127 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.869 -1.383 -6.653 1.00 0.00 H new ATOM 358 N LEU A 26 11.002 0.307 -3.770 1.00 0.00 N ATOM 359 CA LEU A 26 9.752 0.726 -3.146 1.00 0.00 C ATOM 360 C LEU A 26 9.652 0.464 -1.670 1.00 0.00 C ATOM 361 O LEU A 26 10.625 0.203 -0.969 1.00 0.00 O ATOM 362 CB LEU A 26 8.629 -0.029 -3.810 1.00 0.00 C ATOM 363 CG LEU A 26 8.983 -0.438 -5.209 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.812 -1.925 -5.402 1.00 0.00 C ATOM 365 CD2 LEU A 26 8.188 0.354 -6.231 1.00 0.00 C ATOM 0 H LEU A 26 11.532 -0.395 -3.253 1.00 0.00 H new ATOM 0 HA LEU A 26 9.701 1.807 -3.274 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.389 -0.915 -3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.734 0.593 -3.829 1.00 0.00 H new ATOM 0 HG LEU A 26 10.037 -0.208 -5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.076 -2.192 -6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.462 -2.459 -4.709 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.775 -2.200 -5.212 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.467 0.035 -7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.123 0.180 -6.078 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.403 1.416 -6.115 1.00 0.00 H new ATOM 377 N GLN A 27 8.409 0.538 -1.240 1.00 0.00 N ATOM 378 CA GLN A 27 8.037 0.312 0.144 1.00 0.00 C ATOM 379 C GLN A 27 6.589 0.722 0.367 1.00 0.00 C ATOM 380 O GLN A 27 6.307 1.772 0.945 1.00 0.00 O ATOM 381 CB GLN A 27 8.967 1.084 1.076 1.00 0.00 C ATOM 382 CG GLN A 27 8.398 1.297 2.468 1.00 0.00 C ATOM 383 CD GLN A 27 9.478 1.440 3.522 1.00 0.00 C ATOM 384 OE1 GLN A 27 9.630 0.583 4.392 1.00 0.00 O ATOM 385 NE2 GLN A 27 10.237 2.528 3.447 1.00 0.00 N ATOM 0 H GLN A 27 7.620 0.759 -1.847 1.00 0.00 H new ATOM 0 HA GLN A 27 8.135 -0.750 0.368 1.00 0.00 H new ATOM 0 HB2 GLN A 27 9.912 0.547 1.158 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.189 2.054 0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.774 2.191 2.469 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.753 0.457 2.725 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.075 3.213 2.708 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.981 2.679 4.128 1.00 0.00 H new ATOM 394 N CYS A 28 5.679 -0.117 -0.121 1.00 0.00 N ATOM 395 CA CYS A 28 4.246 0.132 -0.010 1.00 0.00 C ATOM 396 C CYS A 28 3.943 1.101 1.129 1.00 0.00 C ATOM 397 O CYS A 28 4.088 0.752 2.300 1.00 0.00 O ATOM 398 CB CYS A 28 3.481 -1.175 0.214 1.00 0.00 C ATOM 399 SG CYS A 28 1.961 -1.321 -0.786 1.00 0.00 S ATOM 0 H CYS A 28 5.914 -0.985 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 28 3.919 0.580 -0.949 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.138 -2.014 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.220 -1.256 1.269 1.00 0.00 H new ATOM 404 N MET A 29 3.524 2.315 0.788 1.00 0.00 N ATOM 405 CA MET A 29 3.208 3.314 1.805 1.00 0.00 C ATOM 406 C MET A 29 2.062 4.217 1.362 1.00 0.00 C ATOM 407 O MET A 29 2.082 4.779 0.266 1.00 0.00 O ATOM 408 CB MET A 29 4.443 4.156 2.129 1.00 0.00 C ATOM 409 CG MET A 29 4.762 4.221 3.615 1.00 0.00 C ATOM 410 SD MET A 29 4.006 5.644 4.426 1.00 0.00 S ATOM 411 CE MET A 29 4.731 5.534 6.061 1.00 0.00 C ATOM 0 H MET A 29 3.396 2.630 -0.174 1.00 0.00 H new ATOM 0 HA MET A 29 2.893 2.783 2.703 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.302 3.745 1.599 1.00 0.00 H new ATOM 0 HB3 MET A 29 4.291 5.168 1.754 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.416 3.307 4.097 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.843 4.263 3.749 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.358 6.350 6.680 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.461 4.581 6.515 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.816 5.604 5.983 1.00 0.00 H new ATOM 874 N CYS A 59 -4.682 -2.626 4.898 1.00 0.00 N ATOM 875 CA CYS A 59 -3.386 -2.148 4.435 1.00 0.00 C ATOM 876 C CYS A 59 -2.934 -2.937 3.213 1.00 0.00 C ATOM 877 O CYS A 59 -3.500 -3.982 2.896 1.00 0.00 O ATOM 878 CB CYS A 59 -2.344 -2.263 5.547 1.00 0.00 C ATOM 879 SG CYS A 59 -1.843 -3.975 5.924 1.00 0.00 S ATOM 0 HA CYS A 59 -3.487 -1.099 4.158 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.460 -1.692 5.263 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.742 -1.805 6.452 1.00 0.00 H new ATOM 0 HG CYS A 59 -0.958 -3.968 6.876 1.00 0.00 H new ATOM 884 N CYS A 60 -1.916 -2.433 2.528 1.00 0.00 N ATOM 885 CA CYS A 60 -1.404 -3.099 1.337 1.00 0.00 C ATOM 886 C CYS A 60 -0.087 -3.813 1.623 1.00 0.00 C ATOM 887 O CYS A 60 0.882 -3.202 2.075 1.00 0.00 O ATOM 888 CB CYS A 60 -1.220 -2.095 0.197 1.00 0.00 C ATOM 889 SG CYS A 60 -1.432 -0.352 0.687 1.00 0.00 S ATOM 0 H CYS A 60 -1.431 -1.570 2.774 1.00 0.00 H new ATOM 0 HA CYS A 60 -2.137 -3.847 1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.223 -2.222 -0.226 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.934 -2.327 -0.594 1.00 0.00 H new ATOM 894 N VAL A 61 -0.064 -5.112 1.348 1.00 0.00 N ATOM 895 CA VAL A 61 1.124 -5.927 1.560 1.00 0.00 C ATOM 896 C VAL A 61 1.630 -6.476 0.229 1.00 0.00 C ATOM 897 O VAL A 61 1.196 -7.538 -0.214 1.00 0.00 O ATOM 898 CB VAL A 61 0.832 -7.102 2.512 1.00 0.00 C ATOM 899 CG1 VAL A 61 2.097 -7.529 3.240 1.00 0.00 C ATOM 900 CG2 VAL A 61 -0.265 -6.730 3.499 1.00 0.00 C ATOM 0 H VAL A 61 -0.862 -5.626 0.975 1.00 0.00 H new ATOM 0 HA VAL A 61 1.885 -5.291 2.012 1.00 0.00 H new ATOM 0 HB VAL A 61 0.482 -7.947 1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 61 1.870 -8.360 3.908 1.00 0.00 H new ATOM 0 HG12 VAL A 61 2.847 -7.842 2.513 1.00 0.00 H new ATOM 0 HG13 VAL A 61 2.482 -6.692 3.822 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.458 -7.572 4.163 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.052 -5.869 4.087 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -1.176 -6.482 2.954 1.00 0.00 H new ATOM 910 N ALA A 62 2.535 -5.730 -0.408 1.00 0.00 N ATOM 911 CA ALA A 62 3.094 -6.117 -1.705 1.00 0.00 C ATOM 912 C ALA A 62 2.684 -7.528 -2.118 1.00 0.00 C ATOM 913 O ALA A 62 3.165 -8.516 -1.563 1.00 0.00 O ATOM 914 CB ALA A 62 4.610 -5.990 -1.703 1.00 0.00 C ATOM 0 H ALA A 62 2.898 -4.849 -0.044 1.00 0.00 H new ATOM 0 HA ALA A 62 2.680 -5.428 -2.441 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.001 -6.283 -2.677 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.888 -4.957 -1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.028 -6.639 -0.934 1.00 0.00 H new ATOM 920 N LYS A 63 1.805 -7.606 -3.113 1.00 0.00 N ATOM 921 CA LYS A 63 1.334 -8.876 -3.635 1.00 0.00 C ATOM 922 C LYS A 63 2.511 -9.700 -4.115 1.00 0.00 C ATOM 923 O LYS A 63 2.516 -10.928 -4.026 1.00 0.00 O ATOM 924 CB LYS A 63 0.380 -8.632 -4.801 1.00 0.00 C ATOM 925 CG LYS A 63 -0.320 -9.889 -5.279 1.00 0.00 C ATOM 926 CD LYS A 63 -0.692 -9.799 -6.751 1.00 0.00 C ATOM 927 CE LYS A 63 -2.081 -9.210 -6.944 1.00 0.00 C ATOM 928 NZ LYS A 63 -2.330 -8.064 -6.027 1.00 0.00 N ATOM 0 H LYS A 63 1.403 -6.791 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 63 0.812 -9.414 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.369 -7.900 -4.501 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.936 -8.197 -5.631 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.329 -10.750 -5.119 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.219 -10.053 -4.685 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.040 -9.184 -7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.652 -10.792 -7.198 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.195 -8.880 -7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.830 -9.983 -6.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.193 -7.565 -6.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.448 -8.416 -5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -1.523 -7.409 -6.062 1.00 0.00 H new ATOM 942 N SER A 64 3.510 -8.998 -4.622 1.00 0.00 N ATOM 943 CA SER A 64 4.712 -9.631 -5.124 1.00 0.00 C ATOM 944 C SER A 64 5.884 -8.670 -5.018 1.00 0.00 C ATOM 945 O SER A 64 5.852 -7.570 -5.570 1.00 0.00 O ATOM 946 CB SER A 64 4.517 -10.082 -6.573 1.00 0.00 C ATOM 947 OG SER A 64 3.207 -10.582 -6.779 1.00 0.00 O ATOM 0 H SER A 64 3.509 -7.981 -4.696 1.00 0.00 H new ATOM 0 HA SER A 64 4.924 -10.513 -4.520 1.00 0.00 H new ATOM 0 HB2 SER A 64 4.700 -9.244 -7.246 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.247 -10.853 -6.819 1.00 0.00 H new ATOM 0 HG SER A 64 3.107 -10.862 -7.713 1.00 0.00 H new ATOM 953 N TYR A 65 6.905 -9.078 -4.286 1.00 0.00 N ATOM 954 CA TYR A 65 8.074 -8.240 -4.083 1.00 0.00 C ATOM 955 C TYR A 65 9.205 -8.611 -5.023 1.00 0.00 C ATOM 956 O TYR A 65 9.294 -9.747 -5.487 1.00 0.00 O ATOM 957 CB TYR A 65 8.564 -8.380 -2.643 1.00 0.00 C ATOM 958 CG TYR A 65 8.499 -9.796 -2.112 1.00 0.00 C ATOM 959 CD1 TYR A 65 9.101 -10.844 -2.798 1.00 0.00 C ATOM 960 CD2 TYR A 65 7.836 -10.084 -0.926 1.00 0.00 C ATOM 961 CE1 TYR A 65 9.043 -12.138 -2.318 1.00 0.00 C ATOM 962 CE2 TYR A 65 7.775 -11.376 -0.438 1.00 0.00 C ATOM 963 CZ TYR A 65 8.379 -12.399 -1.138 1.00 0.00 C ATOM 964 OH TYR A 65 8.320 -13.687 -0.657 1.00 0.00 O ATOM 0 H TYR A 65 6.949 -9.985 -3.822 1.00 0.00 H new ATOM 0 HA TYR A 65 7.779 -7.211 -4.289 1.00 0.00 H new ATOM 0 HB2 TYR A 65 9.593 -8.026 -2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 65 7.966 -7.733 -2.001 1.00 0.00 H new ATOM 0 HD1 TYR A 65 9.623 -10.643 -3.722 1.00 0.00 H new ATOM 0 HD2 TYR A 65 7.360 -9.285 -0.376 1.00 0.00 H new ATOM 0 HE1 TYR A 65 9.515 -12.941 -2.864 1.00 0.00 H new ATOM 0 HE2 TYR A 65 7.257 -11.583 0.487 1.00 0.00 H new ATOM 0 HH TYR A 65 7.817 -13.699 0.184 1.00 0.00 H new ATOM 974 N ASN A 66 10.108 -7.665 -5.252 1.00 0.00 N ATOM 975 CA ASN A 66 11.275 -7.939 -6.081 1.00 0.00 C ATOM 976 C ASN A 66 12.488 -7.635 -5.244 1.00 0.00 C ATOM 977 O ASN A 66 13.576 -7.327 -5.732 1.00 0.00 O ATOM 978 CB ASN A 66 11.270 -7.124 -7.374 1.00 0.00 C ATOM 979 CG ASN A 66 11.575 -7.968 -8.596 1.00 0.00 C ATOM 980 OD1 ASN A 66 10.858 -8.919 -8.905 1.00 0.00 O ATOM 981 ND2 ASN A 66 12.648 -7.623 -9.299 1.00 0.00 N ATOM 0 H ASN A 66 10.057 -6.716 -4.882 1.00 0.00 H new ATOM 0 HA ASN A 66 11.273 -8.982 -6.396 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.296 -6.651 -7.497 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.005 -6.323 -7.297 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.905 -8.154 -10.131 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.215 -6.827 -9.007 1.00 0.00 H new ATOM 988 N ARG A 67 12.227 -7.725 -3.958 1.00 0.00 N ATOM 989 CA ARG A 67 13.194 -7.472 -2.910 1.00 0.00 C ATOM 990 C ARG A 67 14.553 -7.097 -3.467 1.00 0.00 C ATOM 991 O ARG A 67 15.192 -7.863 -4.189 1.00 0.00 O ATOM 992 CB ARG A 67 13.305 -8.690 -2.006 1.00 0.00 C ATOM 993 CG ARG A 67 13.200 -8.369 -0.523 1.00 0.00 C ATOM 994 CD ARG A 67 13.465 -9.599 0.332 1.00 0.00 C ATOM 995 NE ARG A 67 12.285 -10.002 1.094 1.00 0.00 N ATOM 996 CZ ARG A 67 11.729 -11.211 1.022 1.00 0.00 C ATOM 997 NH1 ARG A 67 12.236 -12.138 0.220 1.00 0.00 N ATOM 998 NH2 ARG A 67 10.661 -11.492 1.757 1.00 0.00 N ATOM 0 H ARG A 67 11.307 -7.984 -3.601 1.00 0.00 H new ATOM 0 HA ARG A 67 12.841 -6.620 -2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 67 12.521 -9.399 -2.271 1.00 0.00 H new ATOM 0 HB3 ARG A 67 14.258 -9.184 -2.194 1.00 0.00 H new ATOM 0 HG2 ARG A 67 13.914 -7.586 -0.267 1.00 0.00 H new ATOM 0 HG3 ARG A 67 12.206 -7.979 -0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 67 13.782 -10.423 -0.307 1.00 0.00 H new ATOM 0 HD3 ARG A 67 14.287 -9.393 1.018 1.00 0.00 H new ATOM 0 HE ARG A 67 11.861 -9.316 1.719 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.057 -11.928 -0.347 1.00 0.00 H new ATOM 0 HH12 ARG A 67 11.805 -13.061 0.171 1.00 0.00 H new ATOM 0 HH21 ARG A 67 10.267 -10.783 2.376 1.00 0.00 H new ATOM 0 HH22 ARG A 67 10.234 -12.417 1.703 1.00 0.00 H new ATOM 1012 N VAL A 68 14.977 -5.907 -3.102 1.00 0.00 N ATOM 1013 CA VAL A 68 16.261 -5.374 -3.520 1.00 0.00 C ATOM 1014 C VAL A 68 17.062 -4.984 -2.296 1.00 0.00 C ATOM 1015 O VAL A 68 17.598 -3.878 -2.211 1.00 0.00 O ATOM 1016 CB VAL A 68 16.097 -4.147 -4.439 1.00 0.00 C ATOM 1017 CG1 VAL A 68 15.130 -4.451 -5.571 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.617 -2.939 -3.646 1.00 0.00 C ATOM 0 H VAL A 68 14.441 -5.277 -2.505 1.00 0.00 H new ATOM 0 HA VAL A 68 16.782 -6.148 -4.084 1.00 0.00 H new ATOM 0 HB VAL A 68 17.072 -3.913 -4.868 1.00 0.00 H new ATOM 0 HG11 VAL A 68 15.028 -3.573 -6.208 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.511 -5.285 -6.161 1.00 0.00 H new ATOM 0 HG13 VAL A 68 14.157 -4.714 -5.157 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.508 -2.085 -4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 68 14.655 -3.165 -3.186 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.344 -2.702 -2.869 1.00 0.00 H new ATOM 1028 N THR A 69 17.111 -5.903 -1.340 1.00 0.00 N ATOM 1029 CA THR A 69 17.816 -5.683 -0.089 1.00 0.00 C ATOM 1030 C THR A 69 18.842 -4.571 -0.227 1.00 0.00 C ATOM 1031 O THR A 69 19.781 -4.662 -1.019 1.00 0.00 O ATOM 1032 CB THR A 69 18.498 -6.958 0.386 1.00 0.00 C ATOM 1033 OG1 THR A 69 17.541 -7.914 0.810 1.00 0.00 O ATOM 1034 CG2 THR A 69 19.449 -6.715 1.535 1.00 0.00 C ATOM 0 H THR A 69 16.664 -6.817 -1.412 1.00 0.00 H new ATOM 0 HA THR A 69 17.076 -5.385 0.653 1.00 0.00 H new ATOM 0 HB THR A 69 19.063 -7.329 -0.469 1.00 0.00 H new ATOM 0 HG1 THR A 69 18.000 -8.726 1.110 1.00 0.00 H new ATOM 0 HG21 THR A 69 19.907 -7.658 1.834 1.00 0.00 H new ATOM 0 HG22 THR A 69 20.226 -6.017 1.223 1.00 0.00 H new ATOM 0 HG23 THR A 69 18.901 -6.295 2.378 1.00 0.00 H new ATOM 1042 N VAL A 70 18.643 -3.522 0.547 1.00 0.00 N ATOM 1043 CA VAL A 70 19.532 -2.371 0.528 1.00 0.00 C ATOM 1044 C VAL A 70 20.171 -2.134 1.886 1.00 0.00 C ATOM 1045 O VAL A 70 20.061 -2.956 2.794 1.00 0.00 O ATOM 1046 CB VAL A 70 18.787 -1.089 0.117 1.00 0.00 C ATOM 1047 CG1 VAL A 70 18.919 -0.846 -1.379 1.00 0.00 C ATOM 1048 CG2 VAL A 70 17.324 -1.160 0.529 1.00 0.00 C ATOM 0 H VAL A 70 17.867 -3.441 1.204 1.00 0.00 H new ATOM 0 HA VAL A 70 20.306 -2.598 -0.205 1.00 0.00 H new ATOM 0 HB VAL A 70 19.244 -0.247 0.638 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.385 0.065 -1.648 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.972 -0.740 -1.639 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.495 -1.689 -1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 70 16.817 -0.243 0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 70 16.850 -2.013 0.043 1.00 0.00 H new ATOM 0 HG23 VAL A 70 17.256 -1.275 1.611 1.00 0.00 H new ATOM 1058 N MET A 71 20.842 -0.995 1.994 1.00 0.00 N ATOM 1059 CA MET A 71 21.526 -0.588 3.214 1.00 0.00 C ATOM 1060 C MET A 71 21.119 -1.429 4.422 1.00 0.00 C ATOM 1061 O MET A 71 19.935 -1.675 4.654 1.00 0.00 O ATOM 1062 CB MET A 71 21.252 0.888 3.501 1.00 0.00 C ATOM 1063 CG MET A 71 19.785 1.268 3.392 1.00 0.00 C ATOM 1064 SD MET A 71 19.546 3.030 3.098 1.00 0.00 S ATOM 1065 CE MET A 71 19.716 3.678 4.759 1.00 0.00 C ATOM 0 H MET A 71 20.928 -0.323 1.232 1.00 0.00 H new ATOM 0 HA MET A 71 22.592 -0.746 3.049 1.00 0.00 H new ATOM 0 HB2 MET A 71 21.607 1.126 4.504 1.00 0.00 H new ATOM 0 HB3 MET A 71 21.829 1.498 2.806 1.00 0.00 H new ATOM 0 HG2 MET A 71 19.326 0.703 2.581 1.00 0.00 H new ATOM 0 HG3 MET A 71 19.271 0.983 4.310 1.00 0.00 H new ATOM 0 HE1 MET A 71 19.593 4.761 4.741 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.954 3.237 5.402 1.00 0.00 H new ATOM 0 HE3 MET A 71 20.705 3.431 5.146 1.00 0.00 H new ATOM 1075 N GLY A 72 22.112 -1.855 5.197 1.00 0.00 N ATOM 1076 CA GLY A 72 21.844 -2.652 6.380 1.00 0.00 C ATOM 1077 C GLY A 72 21.015 -3.883 6.080 1.00 0.00 C ATOM 1078 O GLY A 72 20.336 -4.411 6.960 1.00 0.00 O ATOM 0 H GLY A 72 23.099 -1.662 5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 72 22.789 -2.956 6.830 1.00 0.00 H new ATOM 0 HA3 GLY A 72 21.324 -2.039 7.116 1.00 0.00 H new ATOM 1082 N GLY A 73 21.070 -4.342 4.837 1.00 0.00 N ATOM 1083 CA GLY A 73 20.315 -5.517 4.451 1.00 0.00 C ATOM 1084 C GLY A 73 18.819 -5.282 4.485 1.00 0.00 C ATOM 1085 O GLY A 73 18.046 -6.205 4.739 1.00 0.00 O ATOM 0 H GLY A 73 21.623 -3.922 4.090 1.00 0.00 H new ATOM 0 HA2 GLY A 73 20.609 -5.820 3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 73 20.565 -6.341 5.119 1.00 0.00 H new ATOM 1089 N PHE A 74 18.409 -4.046 4.220 1.00 0.00 N ATOM 1090 CA PHE A 74 16.993 -3.702 4.214 1.00 0.00 C ATOM 1091 C PHE A 74 16.258 -4.538 3.178 1.00 0.00 C ATOM 1092 O PHE A 74 16.860 -5.387 2.524 1.00 0.00 O ATOM 1093 CB PHE A 74 16.811 -2.211 3.932 1.00 0.00 C ATOM 1094 CG PHE A 74 16.954 -1.355 5.159 1.00 0.00 C ATOM 1095 CD1 PHE A 74 17.451 -1.891 6.337 1.00 0.00 C ATOM 1096 CD2 PHE A 74 16.596 -0.017 5.136 1.00 0.00 C ATOM 1097 CE1 PHE A 74 17.587 -1.109 7.468 1.00 0.00 C ATOM 1098 CE2 PHE A 74 16.730 0.770 6.264 1.00 0.00 C ATOM 1099 CZ PHE A 74 17.225 0.223 7.432 1.00 0.00 C ATOM 0 H PHE A 74 19.035 -3.269 4.007 1.00 0.00 H new ATOM 0 HA PHE A 74 16.572 -3.918 5.196 1.00 0.00 H new ATOM 0 HB2 PHE A 74 17.544 -1.896 3.190 1.00 0.00 H new ATOM 0 HB3 PHE A 74 15.825 -2.048 3.496 1.00 0.00 H new ATOM 0 HD1 PHE A 74 17.735 -2.932 6.371 1.00 0.00 H new ATOM 0 HD2 PHE A 74 16.208 0.416 4.226 1.00 0.00 H new ATOM 0 HE1 PHE A 74 17.976 -1.539 8.379 1.00 0.00 H new ATOM 0 HE2 PHE A 74 16.448 1.812 6.232 1.00 0.00 H new ATOM 0 HZ PHE A 74 17.329 0.836 8.315 1.00 0.00 H new ATOM 1109 N LYS A 75 14.956 -4.316 3.040 1.00 0.00 N ATOM 1110 CA LYS A 75 14.169 -5.080 2.081 1.00 0.00 C ATOM 1111 C LYS A 75 12.910 -4.333 1.646 1.00 0.00 C ATOM 1112 O LYS A 75 11.895 -4.344 2.344 1.00 0.00 O ATOM 1113 CB LYS A 75 13.775 -6.437 2.670 1.00 0.00 C ATOM 1114 CG LYS A 75 14.531 -6.806 3.936 1.00 0.00 C ATOM 1115 CD LYS A 75 15.652 -7.794 3.653 1.00 0.00 C ATOM 1116 CE LYS A 75 15.869 -8.738 4.825 1.00 0.00 C ATOM 1117 NZ LYS A 75 15.801 -10.165 4.409 1.00 0.00 N ATOM 0 H LYS A 75 14.429 -3.623 3.572 1.00 0.00 H new ATOM 0 HA LYS A 75 14.797 -5.227 1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 75 12.707 -6.431 2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 75 13.944 -7.210 1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 75 14.945 -5.905 4.388 1.00 0.00 H new ATOM 0 HG3 LYS A 75 13.840 -7.237 4.660 1.00 0.00 H new ATOM 0 HD2 LYS A 75 15.414 -8.370 2.759 1.00 0.00 H new ATOM 0 HD3 LYS A 75 16.574 -7.251 3.446 1.00 0.00 H new ATOM 0 HE2 LYS A 75 16.840 -8.538 5.277 1.00 0.00 H new ATOM 0 HE3 LYS A 75 15.116 -8.547 5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 15.954 -10.776 5.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 14.865 -10.363 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 16.536 -10.355 3.698 1.00 0.00 H new ATOM 1131 N VAL A 76 12.975 -3.720 0.469 1.00 0.00 N ATOM 1132 CA VAL A 76 11.833 -3.000 -0.095 1.00 0.00 C ATOM 1133 C VAL A 76 10.981 -3.958 -0.868 1.00 0.00 C ATOM 1134 O VAL A 76 10.187 -3.562 -1.721 1.00 0.00 O ATOM 1135 CB VAL A 76 12.292 -1.892 -1.065 1.00 0.00 C ATOM 1136 CG1 VAL A 76 12.837 -0.697 -0.293 1.00 0.00 C ATOM 1137 CG2 VAL A 76 13.363 -2.489 -1.964 1.00 0.00 C ATOM 0 H VAL A 76 13.810 -3.706 -0.117 1.00 0.00 H new ATOM 0 HA VAL A 76 11.280 -2.551 0.730 1.00 0.00 H new ATOM 0 HB VAL A 76 11.453 -1.534 -1.662 1.00 0.00 H new ATOM 0 HG11 VAL A 76 13.156 0.074 -0.994 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.058 -0.298 0.356 1.00 0.00 H new ATOM 0 HG13 VAL A 76 13.688 -1.012 0.312 1.00 0.00 H new ATOM 0 HG21 VAL A 76 13.713 -1.732 -2.666 1.00 0.00 H new ATOM 0 HG22 VAL A 76 14.199 -2.833 -1.355 1.00 0.00 H new ATOM 0 HG23 VAL A 76 12.946 -3.331 -2.517 1.00 0.00 H new ATOM 1147 N GLU A 77 11.187 -5.225 -0.579 1.00 0.00 N ATOM 1148 CA GLU A 77 10.477 -6.288 -1.273 1.00 0.00 C ATOM 1149 C GLU A 77 10.131 -5.772 -2.652 1.00 0.00 C ATOM 1150 O GLU A 77 9.040 -5.995 -3.170 1.00 0.00 O ATOM 1151 CB GLU A 77 9.217 -6.685 -0.499 1.00 0.00 C ATOM 1152 CG GLU A 77 9.067 -5.964 0.829 1.00 0.00 C ATOM 1153 CD GLU A 77 9.862 -6.616 1.943 1.00 0.00 C ATOM 1154 OE1 GLU A 77 10.664 -7.526 1.645 1.00 0.00 O ATOM 1155 OE2 GLU A 77 9.681 -6.218 3.113 1.00 0.00 O ATOM 0 H GLU A 77 11.841 -5.549 0.133 1.00 0.00 H new ATOM 0 HA GLU A 77 11.097 -7.181 -1.351 1.00 0.00 H new ATOM 0 HB2 GLU A 77 8.342 -6.479 -1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 77 9.235 -7.760 -0.319 1.00 0.00 H new ATOM 0 HG2 GLU A 77 9.391 -4.930 0.715 1.00 0.00 H new ATOM 0 HG3 GLU A 77 8.013 -5.939 1.107 1.00 0.00 H new ATOM 1162 N ASN A 78 11.092 -5.030 -3.198 1.00 0.00 N ATOM 1163 CA ASN A 78 10.961 -4.371 -4.484 1.00 0.00 C ATOM 1164 C ASN A 78 9.549 -4.570 -4.991 1.00 0.00 C ATOM 1165 O ASN A 78 9.315 -5.137 -6.058 1.00 0.00 O ATOM 1166 CB ASN A 78 11.981 -4.908 -5.472 1.00 0.00 C ATOM 1167 CG ASN A 78 12.174 -3.986 -6.653 1.00 0.00 C ATOM 1168 OD1 ASN A 78 13.266 -3.476 -6.900 1.00 0.00 O ATOM 1169 ND2 ASN A 78 11.107 -3.764 -7.394 1.00 0.00 N ATOM 0 H ASN A 78 11.994 -4.871 -2.749 1.00 0.00 H new ATOM 0 HA ASN A 78 11.155 -3.304 -4.371 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.935 -5.050 -4.965 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.660 -5.887 -5.827 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.169 -3.150 -8.206 1.00 0.00 H new ATOM 0 HD22 ASN A 78 10.219 -4.206 -7.155 1.00 0.00 H new ATOM 1176 N HIS A 79 8.617 -4.137 -4.160 1.00 0.00 N ATOM 1177 CA HIS A 79 7.204 -4.291 -4.425 1.00 0.00 C ATOM 1178 C HIS A 79 6.859 -4.198 -5.887 1.00 0.00 C ATOM 1179 O HIS A 79 6.833 -3.127 -6.491 1.00 0.00 O ATOM 1180 CB HIS A 79 6.385 -3.306 -3.604 1.00 0.00 C ATOM 1181 CG HIS A 79 6.619 -3.509 -2.162 1.00 0.00 C ATOM 1182 ND1 HIS A 79 5.979 -2.836 -1.158 1.00 0.00 N ATOM 1183 CD2 HIS A 79 7.485 -4.348 -1.574 1.00 0.00 C ATOM 1184 CE1 HIS A 79 6.478 -3.275 0.006 1.00 0.00 C ATOM 1185 NE2 HIS A 79 7.399 -4.201 -0.192 1.00 0.00 N ATOM 0 H HIS A 79 8.824 -3.667 -3.279 1.00 0.00 H new ATOM 0 HA HIS A 79 6.944 -5.303 -4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 79 6.650 -2.286 -3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 79 5.325 -3.432 -3.827 1.00 0.00 H new ATOM 0 HD1 HIS A 79 5.254 -2.128 -1.274 1.00 0.00 H new ATOM 0 HD2 HIS A 79 8.144 -5.030 -2.091 1.00 0.00 H new ATOM 0 HE1 HIS A 79 6.168 -2.919 0.977 1.00 0.00 H new ATOM 1193 N THR A 80 6.563 -5.354 -6.427 1.00 0.00 N ATOM 1194 CA THR A 80 6.166 -5.476 -7.817 1.00 0.00 C ATOM 1195 C THR A 80 4.651 -5.369 -7.908 1.00 0.00 C ATOM 1196 O THR A 80 4.094 -5.079 -8.967 1.00 0.00 O ATOM 1197 CB THR A 80 6.652 -6.802 -8.392 1.00 0.00 C ATOM 1198 OG1 THR A 80 5.623 -7.774 -8.358 1.00 0.00 O ATOM 1199 CG2 THR A 80 7.843 -7.360 -7.645 1.00 0.00 C ATOM 0 H THR A 80 6.589 -6.239 -5.920 1.00 0.00 H new ATOM 0 HA THR A 80 6.618 -4.674 -8.401 1.00 0.00 H new ATOM 0 HB THR A 80 6.948 -6.589 -9.419 1.00 0.00 H new ATOM 0 HG1 THR A 80 5.992 -8.650 -8.597 1.00 0.00 H new ATOM 0 HG21 THR A 80 8.146 -8.304 -8.097 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.669 -6.651 -7.696 1.00 0.00 H new ATOM 0 HG23 THR A 80 7.573 -7.527 -6.602 1.00 0.00 H new ATOM 1207 N ALA A 81 3.997 -5.592 -6.769 1.00 0.00 N ATOM 1208 CA ALA A 81 2.548 -5.511 -6.678 1.00 0.00 C ATOM 1209 C ALA A 81 2.125 -5.390 -5.220 1.00 0.00 C ATOM 1210 O ALA A 81 2.764 -5.961 -4.341 1.00 0.00 O ATOM 1211 CB ALA A 81 1.903 -6.729 -7.323 1.00 0.00 C ATOM 0 H ALA A 81 4.457 -5.832 -5.891 1.00 0.00 H new ATOM 0 HA ALA A 81 2.211 -4.624 -7.216 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.819 -6.651 -7.245 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.189 -6.778 -8.374 1.00 0.00 H new ATOM 0 HB3 ALA A 81 2.239 -7.632 -6.813 1.00 0.00 H new ATOM 1217 N CYS A 82 1.055 -4.645 -4.964 1.00 0.00 N ATOM 1218 CA CYS A 82 0.564 -4.461 -3.601 1.00 0.00 C ATOM 1219 C CYS A 82 -0.948 -4.645 -3.538 1.00 0.00 C ATOM 1220 O CYS A 82 -1.679 -4.158 -4.400 1.00 0.00 O ATOM 1221 CB CYS A 82 0.954 -3.081 -3.067 1.00 0.00 C ATOM 1222 SG CYS A 82 2.133 -3.140 -1.674 1.00 0.00 S ATOM 0 H CYS A 82 0.512 -4.160 -5.679 1.00 0.00 H new ATOM 0 HA CYS A 82 1.028 -5.220 -2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.391 -2.498 -3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 82 0.053 -2.557 -2.747 1.00 0.00 H new ATOM 1227 N HIS A 83 -1.411 -5.356 -2.514 1.00 0.00 N ATOM 1228 CA HIS A 83 -2.838 -5.607 -2.344 1.00 0.00 C ATOM 1229 C HIS A 83 -3.316 -5.135 -0.971 1.00 0.00 C ATOM 1230 O HIS A 83 -2.836 -5.608 0.058 1.00 0.00 O ATOM 1231 CB HIS A 83 -3.139 -7.096 -2.516 1.00 0.00 C ATOM 1232 CG HIS A 83 -2.608 -7.944 -1.404 1.00 0.00 C ATOM 1233 ND1 HIS A 83 -3.419 -8.648 -0.540 1.00 0.00 N ATOM 1234 CD2 HIS A 83 -1.336 -8.203 -1.018 1.00 0.00 C ATOM 1235 CE1 HIS A 83 -2.670 -9.303 0.329 1.00 0.00 C ATOM 1236 NE2 HIS A 83 -1.402 -9.050 0.060 1.00 0.00 N ATOM 0 H HIS A 83 -0.820 -5.767 -1.791 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.373 -5.044 -3.108 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.218 -7.235 -2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.713 -7.438 -3.459 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -0.437 -7.815 -1.474 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -3.033 -9.937 1.124 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -0.602 -9.423 0.570 1.00 0.00 H new ATOM 1245 N CYS A 84 -4.266 -4.203 -0.963 1.00 0.00 N ATOM 1246 CA CYS A 84 -4.806 -3.675 0.286 1.00 0.00 C ATOM 1247 C CYS A 84 -5.776 -4.667 0.919 1.00 0.00 C ATOM 1248 O CYS A 84 -6.697 -5.155 0.263 1.00 0.00 O ATOM 1249 CB CYS A 84 -5.513 -2.340 0.039 1.00 0.00 C ATOM 1250 SG CYS A 84 -5.798 -1.356 1.547 1.00 0.00 S ATOM 0 H CYS A 84 -4.676 -3.799 -1.805 1.00 0.00 H new ATOM 0 HA CYS A 84 -3.975 -3.515 0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 84 -4.919 -1.751 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 84 -6.472 -2.533 -0.442 1.00 0.00 H new ATOM 0 HG CYS A 84 -6.398 -0.246 1.234 1.00 0.00 H new